ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C47H69N7O7S — CID 90338297

About ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 90338297) has the molecular formula C47H69N7O7S and a molecular weight of 876.18 g/mol. Its IUPAC name is ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 90338297
• Molecular Formula: C47H69N7O7S
• Molecular Weight: 876.18 g/mol
• Exact Mass: 875.50
• IUPAC Name: ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• SMILES: CCOC(=O)C(C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(CCc2ccc(N)cc2)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(=O)NC)n1
• InChI: InChI=1S/C47H69N7O7S/c1-9-31(5)41(52-43(56)38-18-14-15-24-53(38)8)45(57)54(25-23-33-19-21-35(48)22-20-33)39(30(3)4)28-40(61-47(59)49-7)44-51-37(29-62-44)42(55)50-36(26-32(6)46(58)60-10-2)27-34-16-12-11-13-17-34/h11-13,16-17,19-22,29-32,36,38-41H,9-10,14-15,18,23-28,48H2,1-8H3,(H,49,59)(H,50,55)(H,52,56)/t31-,32?,36+,38+,39+,40+,41-/m0/s1
• InChIKey: OCRLEGFWDIHDHZ-IKCMHFMTSA-N
• XLogP: 6.55
• TPSA: 185.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.18
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The IUPAC name of ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 90338297) is ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

What is the SMILES notation for ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The canonical SMILES for ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is CCOC(=O)C(C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(CCc2ccc(N)cc2)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(=O)NC)n1.

What is the InChIKey of ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The InChIKey is OCRLEGFWDIHDHZ-IKCMHFMTSA-N. The full InChI is InChI=1S/C47H69N7O7S/c1-9-31(5)41(52-43(56)38-18-14-15-24-53(38)8)45(57)54(25-23-33-19-21-35(48)22-20-33)39(30(3)4)28-40(61-47(59)49-7)44-51-37(29-62-44)42(55)50-36(26-32(6)46(58)60-10-2)27-34-16-12-11-13-17-34/h11-13,16-17,19-22,29-32,36,38-41H,9-10,14-15,18,23-28,48H2,1-8H3,(H,49,59)(H,50,55)(H,52,56)/t31-,32?,36+,38+,39+,40+,41-/m0/s1.

What are the key properties of ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 876.18 g/mol, XLogP of 6.55, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 90338297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).